MiMeDB: Showing metabocard for 1-O-Palmityl-2-palmitoyl-rac-glycero-3-phosphocholine (MMDBc0047892)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:50 UTC

Update Date

2022-09-01 02:00:40 UTC

Metabolite ID

MMDBc0047892

Metabolite Identification

Common Name

1-O-Palmityl-2-palmitoyl-rac-glycero-3-phosphocholine

Description

1-O-Palmityl-2-palmitoyl-rac-glycero-3-phosphocholine belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. 1-O-Palmityl-2-palmitoyl-rac-glycero-3-phosphocholine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572001311618512D          

 49 48  0  0  0  0            999 V2000
  -12.5032    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5032    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7887    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0742    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9308    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -1.5947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41  3  1  0  0  0  0
 41  4  1  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 40  2  0  0  0  0
 45 35  1  0  0  0  0
 45 37  1  0  0  0  0
 46 36  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 48 40  1  0  0  0  0
 49 43  2  0  0  0  0
 49 44  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
M  CHG  1  41   1
M  END


  Mrv1572001311618512D          

 49 48  0  0  0  0            999 V2000
  -12.5032    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5032    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7887    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0742    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3598    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9308    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -1.5947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41  3  1  0  0  0  0
 41  4  1  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 40  2  0  0  0  0
 45 35  1  0  0  0  0
 45 37  1  0  0  0  0
 46 36  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 48 40  1  0  0  0  0
 49 43  2  0  0  0  0
 49 44  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
M  CHG  1  41   1
M  END
> <DATABASE_ID>
MMDBc0047892

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/p+1

> <INCHI_KEY>
WOTHHEHCEYHCFE-UHFFFAOYSA-O

> <FORMULA>
C40H83NO7P

> <MOLECULAR_WEIGHT>
721.077

> <EXACT_MASS>
720.590167435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.51160335221903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
8.494591975194922

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
217.2322

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-16         0                                  
HETATM    1  C   UNK     0     -23.339   3.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.339   4.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.287  -3.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.954  -2.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.391  -4.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.006   4.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.006   3.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.672   3.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.672   4.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.338   4.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.338   3.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.005   3.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.005   4.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.671   4.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.671   3.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.337   3.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.337   4.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.004   4.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.004   3.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.670   3.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.670   4.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.336   4.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.336   3.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.003   3.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003   4.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.669   4.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.669   3.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.335   3.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.335   4.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.002   4.311   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.002   3.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.668   3.541   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.668   4.311   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.851  -1.643   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.334   4.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.311  -1.643   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.667   4.311   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.667   2.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.667   3.541   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.334   3.541   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.621  -2.977   0.000  0.00  0.00           N+1
HETATM   42  O   UNK     0       3.334   2.001   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.461  -0.309   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.001  -1.849   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.001   3.541   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.541  -0.309   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.001   1.231   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.001   4.311   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0       2.001  -0.309   0.000  0.00  0.00           P+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   41                                                            
CONECT    4   41                                                            
CONECT    5   41                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   40                                                       
CONECT   34   36   41                                                       
CONECT   35   32   45                                                       
CONECT   36   34   46                                                       
CONECT   37   39   45                                                       
CONECT   38   39   47                                                       
CONECT   39   37   38   48                                                  
CONECT   40   33   42   48                                                  
CONECT   41    3    4    5   34                                             
CONECT   42   40                                                            
CONECT   43   49                                                            
CONECT   44   49                                                            
CONECT   45   35   37                                                       
CONECT   46   36   49                                                       
CONECT   47   38   49                                                       
CONECT   48   39   40                                                       
CONECT   49   43   44   46   47                                             
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₄₀H₈₃NO₇P

Average Mass

721.077

Monoisotopic Mass

720.590167435

IUPAC Name

[2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

Traditional Name

2-(hexadecanoyloxy)-3-(hexadecyloxy)propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/p+1

InChI Key

WOTHHEHCEYHCFE-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acylglycero-3-phosphocholine
Phosphocholine
Dialkyl phosphate
Glycerol ether
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	5.52	ALOGPS
logP	8.49	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	217.23 m³·mol⁻¹	ChemAxon
Polarizability	91.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0019-9340611200-31e847383dac420f9cce	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00nr-7590434000-25e4a57517513cde146e	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9170011000-c9e7cd4858f3e0b8dba9	2019-02-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4649135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 1-O-Palmityl-2-palmitoyl-rac-glycero-3-phosphocholine (MMDBc0047892)

MOL for #<Metabolite:0x00007fece0008dc0>

3D MOL for #<Metabolite:0x00007fece0008dc0>

3D SDF for #<Metabolite:0x00007fece0008dc0>

3D-SDF for #<Metabolite:0x00007fece0008dc0>

PDB for #<Metabolite:0x00007fece0008dc0>

3D PDB for #<Metabolite:0x00007fece0008dc0>

SMILES for #<Metabolite:0x00007fece0008dc0>

INCHI for #<Metabolite:0x00007fece0008dc0>

Structure for #<Metabolite:0x00007fece0008dc0>

3D Structure for #<Metabolite:0x00007fece0008dc0>